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CIF file

# This CIF file was created by TO_anneal version 1.009

data_125_2_50576_bgbmin.cif
# energy = 0.421681
#FD = 19.40 T-atoms/1000 Angstroms^3

_cell_length_a           10.5403
_cell_length_b           10.5403
_cell_length_c           7.4217
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_space_group_name_H-M_alt  'P 4/n b m:1'
_symmetry_Int_Tables_number 125

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.14391 0.35609 0.06635
O O_11_1 0.31902 0.00000 0.00000
O O_11_2 0.25000 0.25000 0.00000
O O_12_1 0.14361 0.35639 0.28313
Si Si2 0.35544 0.14456 0.50000
O O_22_1 0.31313 0.00000 0.50000
O O_22_2 0.25000 0.25000 0.50000

_iza_sc_Energy_eV_TO2 = 0.421681

_iza_sc_FrameworkDensity = 19.404878

_iza_sc_avgTD10 = 915.000

loop_
_iza_sc_CoordinationSequence
1 4 11 22 39 60 86 116 151 190 235 284 338 396 459 526 
1 4 11 22 39 60 86 116 151 190 235 284 338 396 459 526

loop_
_iza_sc_VertexSymbols
4.6_{2}.6.6_{3}.6.6_{3}
4.6_{2}.6.6_{3}.6.6_{3}

#MMJT_TO_anneal_parms 10 10.540262950 7.421747487 0.356090115 0.066345719 0.144555970 0.499999934 0.319015554 0.356385358 0.283132292 0.313129954 0.421680745
# Graph Descriptor
# 125
# 2
# 16 16 
# 5
# 0 8 0
# 0 16 0
# 0 17 1
# 1 11 1
# 1 17 1

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125_2_50576 Dupes Run TOTOPOL

CIF file